PubChemLite - Azicemicin b (C22H23NO9)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=C(C3=C(C(=C(C=C31)O)OC)O)O)C(=O)CC4C2(C(=O)CC(C4)(C5CN5)O)O

InChI

InChI=1S/C22H23NO9/c1-31-19-9-4-11(25)20(32-2)18(28)14(9)17(27)15-10(24)3-8-5-21(29,12-7-23-12)6-13(26)22(8,30)16(15)19/h4,8,12,23,25,27-30H,3,5-7H2,1-2H3

InChIKey

UYHQCZYRKRLVIT-UHFFFAOYSA-N

Compound name

3-(aziridin-2-yl)-3,7,8,10,12b-pentahydroxy-9,12-dimethoxy-2,4,4a,5-tetrahydrobenzo[a]anthracene-1,6-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	446.14455	202.4
[M+Na]+	468.12649	212.3
[M-H]-	444.12999	203.3
[M+NH4]+	463.17109	209.0
[M+K]+	484.10043	207.5
[M+H-H2O]+	428.13453	197.4
[M+HCOO]-	490.13547	205.6
[M+CH3COO]-	504.15112	226.9
[M+Na-2H]-	466.11194	204.3
[M]+	445.13672	206.2
[M]-	445.13782	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.14455

202.4

[M+Na]+

468.12649

212.3

[M-H]-

444.12999

203.3

[M+NH4]+

463.17109

209.0

[M+K]+

484.10043

207.5

[M+H-H2O]+

428.13453

197.4

[M+HCOO]-

490.13547

205.6

[M+CH3COO]-

504.15112

226.9

[M+Na-2H]-

466.11194

204.3

[M]+

445.13672

206.2

[M]-

445.13782

206.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Azicemicin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe